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List of works by Rochus Schmid

A Consistent Force Field for the Carboxylate Group

scientific article published on 01 October 2009

A cryogenically flexible covalent organic framework for efficient hydrogen isotope separation by quantum sieving

scientific article

A general and efficient pseudopotential Fourier filtering scheme for real space methods using mask functions

scientific article published on 01 May 2006

Ab Initio Derived Force Fields for Zeolitic Imidazolate Frameworks: MOF-FF for ZIFs

scientific article published on 29 March 2019

Ab initio molecular dynamics with a continuum solvation model

article

Ab initio parametrized MM3 force field for the metal-organic framework MOF-5

scientific article published on 01 May 2007

Advanced buckyball joints: synthesis, complex formation and computational simulations of centrohexaindane-extended tribenzotriquinacene receptors for C60 fullerene ⬇️

scientific article published on April 5, 2012

Almost enclosed buckyball joints: synthesis, complex formation, and computational simulations of pentypticene-extended tribenzotriquinacene

scientific article published on 18 September 2014

An Electric Field Induced Breath for Metal-Organic Frameworks

scientific article published on 21 April 2017

An accurate force field model for the strain energy analysis of the covalent organic framework COF-102

scientific article published on 28 August 2008

Can Small Polyaromatics Describe Their Larger Counterparts for Local Reactions? A Computational Study on the H-Abstraction Reaction by an H-Atom from Polyaromatics

scientific article published on 04 November 2020

Car-Parrinello simulations with a real space method.

scientific article published in April 2004

Coarse graining of force fields for metal-organic frameworks

scientific article published on 6 January 2016

Electrode potential dependent desolvation and resolvation of germanium(100) in contact with aqueous perchlorate electrolytes

scientific article

Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene

scientific article published on 24 March 2020

Experimental Evidence for the Incorporation of Two Metals at Equivalent Lattice Positions in Mixed-Metal Metal-Organic Frameworks

scientific article published on 20 December 2019

Flexibility and Sorption Selectivity in Rigid Metal–Organic Frameworks: The Impact of Ether‐Functionalised Linkers ⬇️

scientific article published on December 27, 2010

Frustrated flexibility in metal-organic frameworks

scientific article published on 02 July 2021

Gas phase chemistry in gallium nitride CVD: Theoretical determination of the Arrhenius parameters for the first Ga-C bond homolysis of trimethylgallium

scientific article published on 01 March 2005

Influence of flexible side-chains on the breathing phase transition of pillared layer MOFs: a force field investigation

scientific article published on 27 October 2020

Mechanistic insights into an unprecedented C-C bond activation on a Rh/Ga bimetallic complex: a combined experimental/computational approach.

scientific article published in December 2005

Metal@MOF: loading of highly porous coordination polymers host lattices by metal organic chemical vapor deposition

scientific article published on 01 September 2005

Molecular dynamics simulation of benzene diffusion in MOF-5: importance of lattice dynamics

scientific article published on 01 January 2007

Pentlandite rocks as sustainable and stable efficient electrocatalysts for hydrogen generation

scientific article

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

scientific article

Retrofitting metal-organic frameworks

scientific article published on 29 October 2019

Structural complexity in metal-organic frameworks: simultaneous modification of open metal sites and hierarchical porosity by systematic doping with defective linkers

scientific article published on 25 June 2014

Substituent-free gallium by hydrogenolysis of coordinated GaCp*: synthesis and structure of highly fluxional [Ru2(Ga)(GaCp*)7(H)3].

scientific article published in January 2009

Surface Termination of the Metal-Organic Framework HKUST-1: A Theoretical Investigation.

scientific article

Systematic first principles parameterization of force fields for metal-organic frameworks using a genetic algorithm approach

scientific article published in February 2009

The [Ga2(C5Me5)]+ ion: bipyramidal double-cone structure and weakly coordinated, monovalent Ga+

scientific article published on 01 February 2006

The reaction of RhCp*(CH3)2(L)(L = pyridine, dmso) with GaCp* and AlCp*: a new type of carbon-carbon bond activation reaction.

scientific article published on 31 August 2004

TopoFF: MOF structure prediction using specifically optimized blueprints

scientific article published on 01 October 2018

Tribenzotriquinacene receptors for C60  fullerene rotors: towards C3 symmetrical chiral stators for unidirectionally operating nanoratchets

scientific article published on 25 June 2014

Tuning the Electric Field Response of MOFs by Rotatable Dipolar Linkers

scientific article published on 05 July 2019

Verlet-like algorithms for Car-Parrinello molecular dynamics with unequal electronic occupations

scientific article

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